9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane

C14H23BrOS — CID 79923168

IUPAC9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrC(CCC1CCOC2(CCSC2)C1)C1CC1
InChIInChI=1S/C14H23BrOS/c15-13(12-2-3-12)4-1-11-5-7-16-14(9-11)6-8-17-10-14/h11-13H,1-10H2
InChIKeyZUNFTXCZGMOYEE-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.24
Rot. Bonds4

About 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane

9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79923168) has the molecular formula C14H23BrOS and a molecular weight of 319.31 g/mol. Its IUPAC name is 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79923168
Molecular FormulaC14H23BrOS
Molecular Weight319.31 g/mol
Exact Mass318.07
IUPAC Name9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrC(CCC1CCOC2(CCSC2)C1)C1CC1
InChIInChI=1S/C14H23BrOS/c15-13(12-2-3-12)4-1-11-5-7-16-14(9-11)6-8-17-10-14/h11-13H,1-10H2
InChIKeyZUNFTXCZGMOYEE-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79923168) is 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane is BrC(CCC1CCOC2(CCSC2)C1)C1CC1.
What is the InChIKey of 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is ZUNFTXCZGMOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrOS/c15-13(12-2-3-12)4-1-11-5-7-16-14(9-11)6-8-17-10-14/h11-13H,1-10H2.
What are the key properties of 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 319.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79923168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).